10975
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.1671    0.8693    0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -0.2465    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.0050    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.2294   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    1.3913    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -1.4937    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -0.4055   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    0.1739   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -0.2485    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -0.5413   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -0.7333    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    0.1553    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -0.9099    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    2.1304    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    1.1949   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    2.2736   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    1.5782    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -2.3935    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -1.3848    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.6461    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -0.6713   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -1.1844   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    0.5325   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.9553    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -0.1244    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -0.2750   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -1.4355   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -1.0025    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -0.8642   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10975

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
42
39
54
32
44
9
47
52
14
11
59
25
30
36
61
29
43
49
21
18
58
12
19
45
13
60
40
17
51
24
35
10
26
15
50
56
55
7
46
5
48
8
31
38
33
27
57
20
22
3
28
2
41
16
6
37
4
23
34

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 -0.3
11 -0.3
2 0.28
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
5 0.14
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe
3 2 6 7 hydrophobe
5 3 4 5 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00002ADF0000002A

>  <PUBCHEM_MMFF94_ENERGY>
26.8222

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.689

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17989484134890999972
11031198 65 10737281325402063288
11062470 55 18202281385836643080
12382932 28 16988844981640112630
124424 183 18408877421614443213
12897270 3 12829485982485402605
12932764 1 16732693973988944793
13296908 3 18261391191091143328
14577589 140 18202282481195611509
15279308 16 12103577393563240939
18186145 218 17385442128898942624
20201158 50 18410291397841767710
20279233 1 17489591138561976797
20281407 28 18187363216603257528
20281475 54 18260831488407291362
20645464 45 14333415566332365629
20653085 51 13912611536727379877
20671657 53 17385727955062399476
20711983 171 14562795634805964615
20711985 327 18131630105978547876
21028194 46 8862939468164854948
21061003 4 17847058883064978296
21119208 17 15936404533312923743
21293036 1 12251910282679066128
22485316 2 18113332007825526362
230 275 13118565233195654452
23380061 330 18272646857323139038
23557571 272 16661759063159619677
3248919 1 18271813436099173901
81228 2 18126581019561059392

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.72
1.3
1.11
2.58
0.09
-0.38
-2.35
0.83
-0.34
0.21
-0.33
-0.18
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
412.256

>  <PUBCHEM_SHAPE_VOLUME>
139

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
